In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGL03029AQV
Common Name	TG(O-14:0/15:1(9Z)/18:1(11Z))
Systematic Name	1-tetradecyl-2-(9Z-pentadecenoyl)-3-(11Z-octadecenoyl)-sn-glycerol
Synonyms	TG(O-47:2); TG(O-14:0_15:1_18:1)
Exact Mass	774.7101 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C50H94O5
Category	Glycerolipids [GL]
Main Class	Triradylglycerols [GL03]
Sub Class	Alkyldiacylglycerols [GL0302]
PubChem Compound ID (CID)	-
InChIKey	NFPQHFHLFVSIRA-PADKVWNFSA-N
InChI	InChI=1S/C50H94O5/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-49(51)54-47-4 8(46-53-45-42-39-36-33-30-24-21-18-15-12-9-6-3)55-50(52)44-41-38-35-32-28-23-20- 17-14-11-8-5-2/h17,19-20,22,48H,4-16,18,21,23-47H2,1-3H3/b20-17-,22-19-/t48-/m1/ s1
SMILES	C(OC(=O)CCCCCCCCC/C=C\CCCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCC)=O)COCCCCCCCCCCCCCC
MS Spectra	-      Predict MS/MS spectrum ([M+NH4]+)
Status	Active (generated by computational methods)